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ENAMINE-ZINC03340536

MMsINC code: MMs01382863

Type: Neutral
Formula: C16H18N2O5S2
SMILES:   S(=O)(=O)(C)c1ccc(cc1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C16H18N2O5S2/c1-24(20,21)14-8-4-13(5-9-14)16(19)18-11-10-12-2-6-15(7-3-12)25(17,22)23/h2-9H,10-11H2,1H3,(H,18,19)(H2,17,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.9926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.461 g/mol  logS: -3.72768  SlogP: 0.70997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345786  Sterimol/B1: 2.37419  Sterimol/B2: 2.64363  Sterimol/B3: 4.64188
  Sterimol/B4: 5.08698  Sterimol/L: 20.9508 
 
 Surface and Volume Properties
  Accessible surface: 623.924  Positive charged surface: 315.936  Negative charged surface: 307.988  Volume: 324
  Hydrophobic surface: 379.607  Hydrophilic surface: 244.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01382864
ENAMINE-ZINC03340536